| General Information | |
|---|---|
| ZINC ID | ZINC000034377258 |
| Molecular Weight (Da) | 471 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c([C@H]2CC(=O)[C@H]3C[C@@H]2C3(C)C)c(OC(=O)/C=C/C(=O)O)c1 |
| Molecular Formula | C28O6 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.095 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 34 |
| LogP | 5.989 |
| Activity (Ki) in nM | 331.131 |
| Polar Surface Area (PSA) | 100.9 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | - |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | - |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.00778162 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.79 |
| Xlogp3 | 6.58 |
| Wlogp | 5.91 |
| Mlogp | 3.85 |
| Silicos-it log p | 6.18 |
| Consensus log p | 5.26 |
| Esol log s | -6.31 |
| Esol solubility (mg/ml) | 0.000232 |
| Esol solubility (mol/l) | 0.00000049 |
| Esol class | Poorly sol |
| Ali log s | -8.5 |
| Ali solubility (mg/ml) | 0.00000149 |
| Ali solubility (mol/l) | 3.18E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.96 |
| Silicos-it solubility (mg/ml) | 0.000512 |
| Silicos-it solubility (mol/l) | 0.00000109 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.5 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.56 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.69 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.722 |
| Logd | 4.343 |
| Logp | 6.788 |
| F (20%) | 0.951 |
| F (30%) | 0.93 |
| Mdck | - |
| Ppb | 93.91% |
| Vdss | 0.579 |
| Fu | 5.53% |
| Cyp1a2-inh | 0.078 |
| Cyp1a2-sub | 0.123 |
| Cyp2c19-inh | 0.077 |
| Cyp2c19-sub | 0.27 |
| Cl | 1.862 |
| T12 | 0.104 |
| H-ht | 0.351 |
| Dili | 0.38 |
| Roa | 0.808 |
| Fdamdd | 0.928 |
| Skinsen | 0.826 |
| Ec | 0.16 |
| Ei | 0.882 |
| Respiratory | 0.963 |
| Bcf | 0.57 |
| Igc50 | 5.082 |
| Lc50 | 5.795 |
| Lc50dm | 5.947 |
| Nr-ar | 0.703 |
| Nr-ar-lbd | 0.623 |
| Nr-ahr | 0.02 |
| Nr-aromatase | 0.813 |
| Nr-er | 0.805 |
| Nr-er-lbd | 0.877 |
| Nr-ppar-gamma | 0.966 |
| Sr-are | 0.838 |
| Sr-atad5 | 0.052 |
| Sr-hse | 0.449 |
| Sr-mmp | 0.963 |
| Sr-p53 | 0.817 |
| Vol | 501.461 |
| Dense | 0.938 |
| Flex | 0.611 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.191 |
| Synth | 4.701 |
| Fsp3 | 0.607 |
| Mce-18 | 81.667 |
| Natural product-likeness | 1.315 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |